2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione

C18H21NO4 — CID 170731558

IUPAC2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione
SMILESO=C1CCCCC(=O)C(N2Cc3ccc(CO)cc3C2=O)CC1
InChIInChI=1S/C18H21NO4/c20-11-12-5-6-13-10-19(18(23)15(13)9-12)16-8-7-14(21)3-1-2-4-17(16)22/h5-6,9,16,20H,1-4,7-8,10-11H2
InChIKeyIIVCSLWIEBDZPO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.00
Rot. Bonds2

About 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione

2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione (PubChem CID 170731558) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione
PubChem CID170731558
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione
SMILESO=C1CCCCC(=O)C(N2Cc3ccc(CO)cc3C2=O)CC1
InChIInChI=1S/C18H21NO4/c20-11-12-5-6-13-10-19(18(23)15(13)9-12)16-8-7-14(21)3-1-2-4-17(16)22/h5-6,9,16,20H,1-4,7-8,10-11H2
InChIKeyIIVCSLWIEBDZPO-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dioxocyclooctyl)-3-oxo-1H-isoindol-5-yl]-2-methylbenzenesulfinamide
CID 166985416
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
N-[2-(2,7-dioxocyclononyl)-1-oxo-3H-isoindol-5-yl]-2-methylbenzamide
CID 170731830
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735599
N-[1-oxo-2-(7-oxo-2-sulfanylidenecyclononyl)-3H-isoindol-5-yl]acetamide
CID 170731888
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[[(2R)-2-methyl-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734358

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione?
The IUPAC name of 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione (CID 170731558) is 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione.
What is the SMILES notation for 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione?
The canonical SMILES for 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione is O=C1CCCCC(=O)C(N2Cc3ccc(CO)cc3C2=O)CC1.
What is the InChIKey of 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione?
The InChIKey is IIVCSLWIEBDZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-11-12-5-6-13-10-19(18(23)15(13)9-12)16-8-7-14(21)3-1-2-4-17(16)22/h5-6,9,16,20H,1-4,7-8,10-11H2.
What are the key properties of 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione?
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione has a molecular weight of 315.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]cyclononane-1,5-dione is sourced from PubChem (CID 170731558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).